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ENAMINE-ZINC05271483

 MMsINC code: MMs01606798
Type: Neutral
Formula: C21H24N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC(=C2)C)CC(=O)N(Cc1ccccc1)C(C)C
InChI:   InChI=1/C21H23N3O3/c1-15(2)24(12-17-7-5-4-6-8-17)20(25)14-27-21(26)18-13-23-10-9-16(3)11-19(23)22-18/h4-11,13,15H,12,14H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=61.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -3.94528  SlogP: 3.0502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475371  Sterimol/B1: 2.57806  Sterimol/B2: 3.32314  Sterimol/B3: 4.40397
  Sterimol/B4: 7.591  Sterimol/L: 18.5068 
 
 Surface and Volume Properties
  Accessible surface: 657.704  Positive charged surface: 443.498  Negative charged surface: 214.206  Volume: 367.125
  Hydrophobic surface: 485.56  Hydrophilic surface: 172.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01606799
ENAMINE-ZINC05271483